4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid

C14H21N3O3S — CID 63113547

IUPAC4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N2CCCN(C)CC2)c(C(=O)O)c1C
InChIInChI=1S/C14H21N3O3S/c1-9-10(2)21-12(11(9)13(18)19)15-14(20)17-6-4-5-16(3)7-8-17/h4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyHBODARHLQKYISZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.23
Rot. Bonds2

About 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 63113547) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID63113547
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)N2CCCN(C)CC2)c(C(=O)O)c1C
InChIInChI=1S/C14H21N3O3S/c1-9-10(2)21-12(11(9)13(18)19)15-14(20)17-6-4-5-16(3)7-8-17/h4-8H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyHBODARHLQKYISZ-UHFFFAOYSA-N
XLogP2.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 63114672
2-[(3-methoxypiperidine-1-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 102961703
2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155536182
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 114679422
4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113965
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400
N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid (CID 63113547) is 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)N2CCCN(C)CC2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is HBODARHLQKYISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-10(2)21-12(11(9)13(18)19)15-14(20)17-6-4-5-16(3)7-8-17/h4-8H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).